2-but-3-enyl-4H-isoquinoline-1,3-dione

C13H13NO2 — CID 58158002

IUPAC2-but-3-enyl-4H-isoquinoline-1,3-dione
SMILESC=CCCN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C13H13NO2/c1-2-3-8-14-12(15)9-10-6-4-5-7-11(10)13(14)16/h2,4-7H,1,3,8-9H2
InChIKeyHBMWWWULEKXPTC-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.79
Rot. Bonds3

About 2-but-3-enyl-4H-isoquinoline-1,3-dione

2-but-3-enyl-4H-isoquinoline-1,3-dione (PubChem CID 58158002) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-but-3-enyl-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-but-3-enyl-4H-isoquinoline-1,3-dione
PubChem CID58158002
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2-but-3-enyl-4H-isoquinoline-1,3-dione
SMILESC=CCCN1C(=O)Cc2ccccc2C1=O
InChIInChI=1S/C13H13NO2/c1-2-3-8-14-12(15)9-10-6-4-5-7-11(10)13(14)16/h2,4-7H,1,3,8-9H2
InChIKeyHBMWWWULEKXPTC-UHFFFAOYSA-N
XLogP1.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-but-3-enyl-4H-isoquinoline-1,3-dione (CID 58158002) is 2-but-3-enyl-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-but-3-enyl-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-but-3-enyl-4H-isoquinoline-1,3-dione is C=CCCN1C(=O)Cc2ccccc2C1=O.
What is the InChIKey of 2-but-3-enyl-4H-isoquinoline-1,3-dione?
The InChIKey is HBMWWWULEKXPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-3-8-14-12(15)9-10-6-4-5-7-11(10)13(14)16/h2,4-7H,1,3,8-9H2.
What are the key properties of 2-but-3-enyl-4H-isoquinoline-1,3-dione?
2-but-3-enyl-4H-isoquinoline-1,3-dione has a molecular weight of 215.25 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 58158002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).